ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate

C31H27N3O4 — CID 44591568

IUPACethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H27N3O4/c1-2-38-30(35)31(26-16-10-5-11-17-26)28(24-18-20-27(21-19-24)34(36)37)33(22-23-12-6-3-7-13-23)29(32-31)25-14-8-4-9-15-25/h3-21,28H,2,22H2,1H3/t28-,31-/m1/s1
InChIKeyHVWKURWWDWCSTQ-GRKNLSHJSA-N
MW505.57 g/mol
LogP6.06
Rot. Bonds8

About ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591568) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
PubChem CID44591568
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Nameethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H27N3O4/c1-2-38-30(35)31(26-16-10-5-11-17-26)28(24-18-20-27(21-19-24)34(36)37)33(22-23-12-6-3-7-13-23)29(32-31)25-14-8-4-9-15-25/h3-21,28H,2,22H2,1H3/t28-,31-/m1/s1
InChIKeyHVWKURWWDWCSTQ-GRKNLSHJSA-N
XLogP6.06
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate (CID 44591568) is ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is HVWKURWWDWCSTQ-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-2-38-30(35)31(26-16-10-5-11-17-26)28(24-18-20-27(21-19-24)34(36)37)33(22-23-12-6-3-7-13-23)29(32-31)25-14-8-4-9-15-25/h3-21,28H,2,22H2,1H3/t28-,31-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-(4-nitrophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).